FMO DATABASE

FMODB ID: 5N3VZ

Calculation Name: 3NMZ-A-Xray372

Preferred Name: Adenomatous polyposis coli protein

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3NMZ

Chain ID: A

ChEMBL ID: CHEMBL3233

UniProt ID: P25054

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	411
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6672460.423919
FMO2-HF: Nuclear repulsion	6507628.670801
FMO2-HF: Total energy	-164831.753117
FMO2-MP2: Total energy	-165293.680588

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:326:ASP)

Summations of interaction energy for fragment #1(A:326:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
17.129	20.394	0.08	-1.481	-1.862	0.01

Interaction energy analysis for fragmet #1(A:326:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.799 / q_NPA : -0.910

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	328	ASP	-1	-0.736	-0.840	3.648	23.121	25.998	0.084	-1.459	-1.502	0.010
4	A	329	ASP	-1	-0.826	-0.918	5.177	27.563	27.737	-0.001	-0.011	-0.162	0.000
5	A	330	MET	0	-0.018	-0.001	7.431	-3.680	-3.680	0.000	0.000	0.000	0.000
6	A	331	SER	0	-0.007	-0.023	8.679	-3.893	-3.893	0.000	0.000	0.000	0.000
7	A	332	ARG	1	0.842	0.917	9.694	-27.203	-27.203	0.000	0.000	0.000	0.000
8	A	333	THR	0	0.021	0.006	11.516	-2.314	-2.314	0.000	0.000	0.000	0.000
9	A	334	LEU	0	0.003	0.006	12.423	-1.740	-1.740	0.000	0.000	0.000	0.000
10	A	335	LEU	0	-0.010	-0.005	14.315	-1.460	-1.460	0.000	0.000	0.000	0.000
11	A	336	ALA	0	-0.018	-0.007	15.793	-1.168	-1.168	0.000	0.000	0.000	0.000
12	A	337	MET	0	-0.018	-0.016	17.197	-0.595	-0.595	0.000	0.000	0.000	0.000
13	A	338	SER	0	0.005	-0.012	18.899	-0.900	-0.900	0.000	0.000	0.000	0.000
14	A	339	SER	0	0.002	0.015	20.591	-0.610	-0.610	0.000	0.000	0.000	0.000
15	A	340	SER	0	-0.067	-0.029	22.325	-0.656	-0.656	0.000	0.000	0.000	0.000
16	A	341	GLN	0	0.012	-0.001	25.243	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	342	ASP	-1	-0.838	-0.922	27.375	10.485	10.485	0.000	0.000	0.000	0.000
18	A	343	SER	0	-0.049	-0.020	24.141	0.092	0.092	0.000	0.000	0.000	0.000
19	A	344	CYS	0	0.028	0.033	23.386	0.658	0.658	0.000	0.000	0.000	0.000
20	A	345	ILE	0	0.033	0.022	24.309	0.285	0.285	0.000	0.000	0.000	0.000
21	A	346	SER	0	-0.054	-0.045	24.787	0.181	0.181	0.000	0.000	0.000	0.000
22	A	347	MET	0	0.018	0.010	19.638	0.680	0.680	0.000	0.000	0.000	0.000
23	A	348	ARG	1	0.766	0.835	21.263	-11.600	-11.600	0.000	0.000	0.000	0.000
24	A	349	GLN	0	-0.033	-0.022	23.409	0.206	0.206	0.000	0.000	0.000	0.000
25	A	350	SER	0	-0.040	-0.015	20.118	-0.132	-0.132	0.000	0.000	0.000	0.000
26	A	351	GLY	0	0.008	0.014	20.038	0.733	0.733	0.000	0.000	0.000	0.000
27	A	352	CYS	0	-0.017	-0.012	17.162	0.989	0.989	0.000	0.000	0.000	0.000
28	A	353	LEU	0	0.025	0.012	16.855	0.948	0.948	0.000	0.000	0.000	0.000
29	A	354	PRO	0	0.024	0.003	17.244	0.562	0.562	0.000	0.000	0.000	0.000
30	A	355	LEU	0	0.041	0.032	12.767	0.838	0.838	0.000	0.000	0.000	0.000
31	A	356	LEU	0	-0.017	0.004	12.502	1.899	1.899	0.000	0.000	0.000	0.000
32	A	357	ILE	0	0.010	0.002	13.870	0.449	0.449	0.000	0.000	0.000	0.000
33	A	358	GLN	0	-0.082	-0.057	11.081	1.262	1.262	0.000	0.000	0.000	0.000
34	A	359	LEU	0	0.030	0.007	7.637	1.330	1.330	0.000	0.000	0.000	0.000
35	A	360	LEU	0	-0.023	-0.010	10.077	0.678	0.678	0.000	0.000	0.000	0.000
36	A	361	HIS	0	-0.069	-0.043	12.862	-1.290	-1.290	0.000	0.000	0.000	0.000
37	A	362	GLY	0	0.001	0.015	10.851	-0.078	-0.078	0.000	0.000	0.000	0.000
38	A	363	ASN	0	-0.035	-0.048	11.665	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	364	ASP	-1	-0.858	-0.905	14.055	19.779	19.779	0.000	0.000	0.000	0.000
40	A	365	LYN	0	-0.096	-0.026	8.929	0.253	0.253	0.000	0.000	0.000	0.000
41	A	366	ASP	-1	-0.858	-0.916	13.024	16.196	16.196	0.000	0.000	0.000	0.000
42	A	367	SER	0	-0.048	-0.043	14.146	1.417	1.417	0.000	0.000	0.000	0.000
43	A	368	VAL	0	-0.042	-0.032	14.352	-0.611	-0.611	0.000	0.000	0.000	0.000
44	A	369	LEU	0	-0.039	-0.037	11.740	0.991	0.991	0.000	0.000	0.000	0.000
45	A	370	LEU	0	0.017	0.026	8.227	-0.605	-0.605	0.000	0.000	0.000	0.000
46	A	371	GLY	0	0.042	0.024	8.199	0.750	0.750	0.000	0.000	0.000	0.000
47	A	372	ASN	0	-0.027	-0.015	4.754	-5.940	-5.869	-0.001	-0.004	-0.065	0.000
48	A	373	SER	0	-0.016	-0.005	5.014	8.174	8.261	-0.001	-0.002	-0.083	0.000
49	A	374	ARG	1	0.822	0.914	7.348	-21.592	-21.592	0.000	0.000	0.000	0.000
50	A	375	GLY	0	0.019	0.008	5.669	3.631	3.631	0.000	0.000	0.000	0.000
51	A	376	SER	0	0.007	-0.019	4.582	-4.490	-4.434	-0.001	-0.005	-0.050	0.000
52	A	377	LYS	1	0.847	0.905	6.406	-18.133	-18.133	0.000	0.000	0.000	0.000
53	A	378	GLU	-1	-0.862	-0.940	7.773	23.577	23.577	0.000	0.000	0.000	0.000
54	A	379	ALA	0	-0.022	-0.009	6.417	-0.980	-0.980	0.000	0.000	0.000	0.000
55	A	380	ARG	1	0.836	0.898	8.485	-24.374	-24.374	0.000	0.000	0.000	0.000
56	A	381	ALA	0	0.033	0.035	11.317	-1.453	-1.453	0.000	0.000	0.000	0.000
57	A	382	ARG	1	0.817	0.889	7.649	-26.976	-26.976	0.000	0.000	0.000	0.000
58	A	383	ALA	0	0.029	0.013	11.776	-0.844	-0.844	0.000	0.000	0.000	0.000
59	A	384	SER	0	-0.009	-0.033	13.620	-1.356	-1.356	0.000	0.000	0.000	0.000
60	A	385	ALA	0	0.012	0.016	16.388	-0.975	-0.975	0.000	0.000	0.000	0.000
61	A	386	ALA	0	0.022	0.008	16.366	-0.795	-0.795	0.000	0.000	0.000	0.000
62	A	387	LEU	0	-0.021	-0.012	17.494	-0.740	-0.740	0.000	0.000	0.000	0.000
63	A	388	HIS	0	-0.050	-0.048	19.612	-1.239	-1.239	0.000	0.000	0.000	0.000
64	A	389	ASN	0	-0.016	-0.016	20.648	-1.211	-1.211	0.000	0.000	0.000	0.000
65	A	390	ILE	0	-0.009	0.003	19.808	-0.588	-0.588	0.000	0.000	0.000	0.000
66	A	391	ILE	0	-0.039	-0.001	23.028	-0.661	-0.661	0.000	0.000	0.000	0.000
67	A	392	HIS	1	0.894	0.933	25.698	-12.032	-12.032	0.000	0.000	0.000	0.000
68	A	393	SER	0	-0.022	0.003	26.691	-0.346	-0.346	0.000	0.000	0.000	0.000
69	A	394	GLN	0	-0.106	-0.056	28.387	-0.390	-0.390	0.000	0.000	0.000	0.000
70	A	395	PRO	0	0.059	0.012	30.962	-0.116	-0.116	0.000	0.000	0.000	0.000
71	A	396	ASP	-1	-0.827	-0.890	34.150	8.777	8.777	0.000	0.000	0.000	0.000
72	A	397	ASP	-1	-0.827	-0.919	34.711	8.778	8.778	0.000	0.000	0.000	0.000
73	A	398	LYS	1	0.900	0.937	35.561	-7.729	-7.729	0.000	0.000	0.000	0.000
74	A	399	ARG	1	0.853	0.940	29.070	-10.678	-10.678	0.000	0.000	0.000	0.000
75	A	400	GLY	0	0.121	0.065	31.105	0.239	0.239	0.000	0.000	0.000	0.000
76	A	401	ARG	1	0.796	0.871	31.708	-8.269	-8.269	0.000	0.000	0.000	0.000
77	A	402	ARG	1	0.730	0.869	32.313	-9.189	-9.189	0.000	0.000	0.000	0.000
78	A	403	GLU	-1	-0.692	-0.820	27.259	11.617	11.617	0.000	0.000	0.000	0.000
79	A	404	ILE	0	0.022	0.019	27.655	0.308	0.308	0.000	0.000	0.000	0.000
80	A	405	ARG	1	0.804	0.906	28.486	-8.968	-8.968	0.000	0.000	0.000	0.000
81	A	406	VAL	0	0.006	-0.007	26.415	0.002	0.002	0.000	0.000	0.000	0.000
82	A	407	LEU	0	0.016	0.018	21.392	0.171	0.171	0.000	0.000	0.000	0.000
83	A	408	HIS	0	0.039	0.029	24.277	0.423	0.423	0.000	0.000	0.000	0.000
84	A	409	LEU	0	-0.036	-0.022	25.720	0.078	0.078	0.000	0.000	0.000	0.000
85	A	410	LEU	0	-0.018	-0.006	22.503	0.088	0.088	0.000	0.000	0.000	0.000
86	A	411	GLU	-1	-0.847	-0.909	20.723	13.732	13.732	0.000	0.000	0.000	0.000
87	A	412	GLN	0	-0.005	-0.003	21.714	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	413	ILE	0	-0.012	-0.007	21.947	0.004	0.004	0.000	0.000	0.000	0.000
89	A	414	ARG	1	0.853	0.913	17.755	-15.441	-15.441	0.000	0.000	0.000	0.000
90	A	415	ALA	0	0.019	0.022	18.598	0.465	0.465	0.000	0.000	0.000	0.000
91	A	416	TYR	0	0.006	0.005	20.357	-0.068	-0.068	0.000	0.000	0.000	0.000
92	A	417	CYS	0	-0.022	-0.016	18.587	-0.161	-0.161	0.000	0.000	0.000	0.000
93	A	418	GLU	-1	-0.765	-0.866	13.658	19.460	19.460	0.000	0.000	0.000	0.000
94	A	419	THR	0	-0.033	-0.024	17.189	-0.027	-0.027	0.000	0.000	0.000	0.000
95	A	420	CYS	0	-0.056	-0.028	20.115	-0.457	-0.457	0.000	0.000	0.000	0.000
96	A	421	TRP	0	-0.011	-0.009	14.723	0.450	0.450	0.000	0.000	0.000	0.000
97	A	422	GLU	-1	-0.863	-0.921	15.546	16.311	16.311	0.000	0.000	0.000	0.000
98	A	423	TRP	0	-0.041	-0.018	17.675	-0.441	-0.441	0.000	0.000	0.000	0.000
99	A	424	GLN	0	-0.022	-0.011	18.085	0.091	0.091	0.000	0.000	0.000	0.000
100	A	425	GLU	-1	-0.822	-0.931	13.352	16.474	16.474	0.000	0.000	0.000	0.000
101	A	426	ALA	0	-0.053	-0.053	16.803	-0.647	-0.647	0.000	0.000	0.000	0.000
102	A	427	HIS	0	0.000	0.002	18.548	-0.391	-0.391	0.000	0.000	0.000	0.000
103	A	428	GLU	-1	-0.965	-0.974	19.915	13.310	13.310	0.000	0.000	0.000	0.000
104	A	429	PRO	0	-0.001	0.009	17.073	-0.284	-0.284	0.000	0.000	0.000	0.000
105	A	430	GLY	0	-0.012	0.004	20.020	-0.368	-0.368	0.000	0.000	0.000	0.000
106	A	431	MET	0	-0.116	-0.037	16.422	-0.218	-0.218	0.000	0.000	0.000	0.000
107	A	432	ASP	-1	-0.857	-0.939	21.590	10.125	10.125	0.000	0.000	0.000	0.000
108	A	433	GLN	0	0.005	-0.001	22.890	0.213	0.213	0.000	0.000	0.000	0.000
109	A	434	ASP	-1	-0.905	-0.924	24.989	9.191	9.191	0.000	0.000	0.000	0.000
110	A	435	LYS	1	0.725	0.837	20.252	-12.563	-12.563	0.000	0.000	0.000	0.000
111	A	436	ASN	0	-0.042	-0.043	25.197	0.156	0.156	0.000	0.000	0.000	0.000
112	A	437	PRO	0	0.057	0.051	23.581	0.158	0.158	0.000	0.000	0.000	0.000
113	A	438	MET	0	-0.036	-0.002	23.911	0.244	0.244	0.000	0.000	0.000	0.000
114	A	439	PRO	0	-0.072	-0.041	25.775	-0.240	-0.240	0.000	0.000	0.000	0.000
115	A	440	ALA	0	0.092	0.056	25.443	0.396	0.396	0.000	0.000	0.000	0.000
116	A	441	PRO	0	-0.014	-0.006	23.644	-0.279	-0.279	0.000	0.000	0.000	0.000
117	A	442	VAL	0	0.024	-0.001	26.022	-0.245	-0.245	0.000	0.000	0.000	0.000
118	A	443	GLU	-1	-0.787	-0.875	28.885	9.558	9.558	0.000	0.000	0.000	0.000
119	A	444	HIS	0	0.060	0.033	29.833	-0.065	-0.065	0.000	0.000	0.000	0.000
120	A	445	GLN	0	-0.018	-0.005	26.928	-0.324	-0.324	0.000	0.000	0.000	0.000
121	A	446	ILE	0	-0.010	0.008	25.927	0.010	0.010	0.000	0.000	0.000	0.000
122	A	447	CYS	0	-0.026	0.004	29.140	0.013	0.013	0.000	0.000	0.000	0.000
123	A	448	PRO	0	0.013	-0.013	32.200	-0.074	-0.074	0.000	0.000	0.000	0.000
124	A	449	ALA	0	0.030	0.023	28.634	-0.087	-0.087	0.000	0.000	0.000	0.000
125	A	450	VAL	0	0.045	0.021	28.134	0.056	0.056	0.000	0.000	0.000	0.000
126	A	451	CYS	0	-0.060	-0.005	30.511	-0.229	-0.229	0.000	0.000	0.000	0.000
127	A	452	VAL	0	-0.012	-0.010	32.810	-0.186	-0.186	0.000	0.000	0.000	0.000
128	A	453	LEU	0	0.033	0.014	27.117	-0.112	-0.112	0.000	0.000	0.000	0.000
129	A	454	MET	0	-0.034	0.003	31.403	-0.135	-0.135	0.000	0.000	0.000	0.000
130	A	455	LYS	1	0.939	0.967	33.345	-8.059	-8.059	0.000	0.000	0.000	0.000
131	A	456	LEU	0	-0.007	-0.008	32.601	-0.156	-0.156	0.000	0.000	0.000	0.000
132	A	457	SER	0	-0.025	-0.011	31.615	0.015	0.015	0.000	0.000	0.000	0.000
133	A	458	PHE	0	0.038	0.020	33.196	0.024	0.024	0.000	0.000	0.000	0.000
134	A	459	ASP	-1	-0.871	-0.901	36.383	8.566	8.566	0.000	0.000	0.000	0.000
135	A	460	GLU	-1	-0.918	-0.979	32.861	9.852	9.852	0.000	0.000	0.000	0.000
136	A	461	GLU	-1	-0.788	-0.882	33.150	8.928	8.928	0.000	0.000	0.000	0.000
137	A	462	HIS	0	-0.013	-0.044	32.313	0.309	0.309	0.000	0.000	0.000	0.000
138	A	463	ARG	1	0.862	0.930	30.040	-8.945	-8.945	0.000	0.000	0.000	0.000
139	A	464	HIS	0	0.012	0.013	28.272	0.247	0.247	0.000	0.000	0.000	0.000
140	A	465	ALA	0	0.006	0.004	27.605	0.452	0.452	0.000	0.000	0.000	0.000
141	A	466	MET	0	-0.049	-0.030	26.082	0.446	0.446	0.000	0.000	0.000	0.000
142	A	467	ASN	0	-0.004	0.005	24.202	0.632	0.632	0.000	0.000	0.000	0.000
143	A	468	GLU	-1	-0.832	-0.883	22.702	12.722	12.722	0.000	0.000	0.000	0.000
144	A	469	LEU	0	-0.007	0.006	21.578	0.531	0.531	0.000	0.000	0.000	0.000
145	A	470	GLY	0	0.043	0.031	19.367	0.445	0.445	0.000	0.000	0.000	0.000
146	A	471	GLY	0	0.010	-0.015	20.382	0.137	0.137	0.000	0.000	0.000	0.000
147	A	472	LEU	0	-0.026	-0.006	22.551	-0.208	-0.208	0.000	0.000	0.000	0.000
148	A	473	GLN	0	0.069	0.022	17.692	-0.651	-0.651	0.000	0.000	0.000	0.000
149	A	474	ALA	0	0.032	0.025	19.763	0.098	0.098	0.000	0.000	0.000	0.000
150	A	475	ILE	0	-0.012	-0.006	20.634	-0.318	-0.318	0.000	0.000	0.000	0.000
151	A	476	ALA	0	-0.001	-0.001	21.491	-0.389	-0.389	0.000	0.000	0.000	0.000
152	A	477	GLU	-1	-0.777	-0.874	15.529	18.451	18.451	0.000	0.000	0.000	0.000
153	A	478	LEU	0	-0.005	0.003	20.147	-0.175	-0.175	0.000	0.000	0.000	0.000
154	A	479	LEU	0	-0.029	-0.021	22.785	-0.356	-0.356	0.000	0.000	0.000	0.000
155	A	480	GLN	0	-0.045	-0.052	18.400	-0.248	-0.248	0.000	0.000	0.000	0.000
156	A	481	VAL	0	0.035	0.019	19.361	-0.317	-0.317	0.000	0.000	0.000	0.000
157	A	482	ASP	-1	-0.761	-0.876	21.566	10.338	10.338	0.000	0.000	0.000	0.000
158	A	483	CYS	0	-0.118	-0.068	25.175	-0.545	-0.545	0.000	0.000	0.000	0.000
159	A	484	GLU	-1	-0.889	-0.926	19.962	14.129	14.129	0.000	0.000	0.000	0.000
160	A	485	MET	0	-0.023	0.014	23.232	-0.094	-0.094	0.000	0.000	0.000	0.000
161	A	486	TYR	0	0.013	0.006	25.469	-0.354	-0.354	0.000	0.000	0.000	0.000
162	A	487	GLY	0	0.054	0.029	28.712	-0.195	-0.195	0.000	0.000	0.000	0.000
163	A	488	LEU	0	-0.079	-0.056	29.890	-0.232	-0.232	0.000	0.000	0.000	0.000
164	A	489	THR	0	-0.001	0.015	32.482	-0.374	-0.374	0.000	0.000	0.000	0.000
165	A	490	ASN	0	-0.062	-0.041	34.352	-0.120	-0.120	0.000	0.000	0.000	0.000
166	A	491	ASP	-1	-0.752	-0.869	35.319	7.996	7.996	0.000	0.000	0.000	0.000
167	A	492	HIS	0	-0.004	-0.004	36.707	0.044	0.044	0.000	0.000	0.000	0.000
168	A	493	TYR	0	-0.049	-0.043	34.920	0.021	0.021	0.000	0.000	0.000	0.000
169	A	494	SER	0	0.018	-0.016	31.244	0.169	0.169	0.000	0.000	0.000	0.000
170	A	495	ILE	0	-0.039	-0.023	32.956	0.203	0.203	0.000	0.000	0.000	0.000
171	A	496	THR	0	-0.096	-0.061	35.262	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	497	LEU	0	0.006	0.008	27.853	0.059	0.059	0.000	0.000	0.000	0.000
173	A	498	ARG	1	0.817	0.891	29.018	-9.847	-9.847	0.000	0.000	0.000	0.000
174	A	499	ARG	1	0.825	0.893	31.408	-7.825	-7.825	0.000	0.000	0.000	0.000
175	A	500	TYR	0	-0.005	-0.017	32.834	-0.109	-0.109	0.000	0.000	0.000	0.000
176	A	501	ALA	0	0.058	0.033	27.944	0.083	0.083	0.000	0.000	0.000	0.000
177	A	502	GLY	0	0.055	0.019	29.564	0.209	0.209	0.000	0.000	0.000	0.000
178	A	503	MET	0	-0.038	-0.021	31.162	-0.104	-0.104	0.000	0.000	0.000	0.000
179	A	504	ALA	0	0.033	0.027	29.526	-0.051	-0.051	0.000	0.000	0.000	0.000
180	A	505	LEU	0	0.012	0.006	25.148	0.092	0.092	0.000	0.000	0.000	0.000
181	A	506	THR	0	-0.040	-0.017	28.938	-0.041	-0.041	0.000	0.000	0.000	0.000
182	A	507	ASN	0	-0.058	-0.039	32.363	-0.142	-0.142	0.000	0.000	0.000	0.000
183	A	508	LEU	0	-0.010	-0.007	26.411	-0.084	-0.084	0.000	0.000	0.000	0.000
184	A	509	THR	0	0.004	-0.008	27.604	0.154	0.154	0.000	0.000	0.000	0.000
185	A	510	PHE	0	-0.042	-0.014	30.003	-0.203	-0.203	0.000	0.000	0.000	0.000
186	A	511	GLY	0	-0.043	-0.014	33.107	0.047	0.047	0.000	0.000	0.000	0.000
187	A	512	ASP	-1	-0.811	-0.904	27.485	11.700	11.700	0.000	0.000	0.000	0.000
188	A	513	VAL	0	0.007	-0.017	27.974	0.110	0.110	0.000	0.000	0.000	0.000
189	A	514	ALA	0	0.031	0.027	23.876	0.254	0.254	0.000	0.000	0.000	0.000
190	A	515	ASN	0	0.020	-0.014	23.764	1.060	1.060	0.000	0.000	0.000	0.000
191	A	516	LYS	1	0.803	0.893	24.893	-9.929	-9.929	0.000	0.000	0.000	0.000
192	A	517	ALA	0	0.008	0.007	23.256	0.143	0.143	0.000	0.000	0.000	0.000
193	A	518	THR	0	-0.007	0.001	19.489	0.631	0.631	0.000	0.000	0.000	0.000
194	A	519	LEU	0	0.003	0.008	20.669	0.462	0.462	0.000	0.000	0.000	0.000
195	A	520	CYS	0	-0.046	-0.028	22.739	-0.092	-0.092	0.000	0.000	0.000	0.000
196	A	521	SER	0	-0.009	-0.007	18.171	0.289	0.289	0.000	0.000	0.000	0.000
197	A	522	MET	0	0.046	0.038	17.149	0.178	0.178	0.000	0.000	0.000	0.000
198	A	523	LYS	1	0.878	0.913	19.648	-15.033	-15.033	0.000	0.000	0.000	0.000
199	A	524	GLY	0	0.004	0.027	20.051	-0.467	-0.467	0.000	0.000	0.000	0.000
200	A	525	CYS	0	0.062	0.032	21.180	-0.805	-0.805	0.000	0.000	0.000	0.000
201	A	526	MET	0	-0.050	-0.006	23.185	-0.767	-0.767	0.000	0.000	0.000	0.000
202	A	527	ARG	1	0.927	0.954	21.155	-13.701	-13.701	0.000	0.000	0.000	0.000
203	A	528	ALA	0	0.029	0.028	24.759	-0.454	-0.454	0.000	0.000	0.000	0.000
204	A	529	LEU	0	0.014	-0.006	26.756	-0.495	-0.495	0.000	0.000	0.000	0.000
205	A	530	VAL	0	-0.001	-0.008	29.151	-0.419	-0.419	0.000	0.000	0.000	0.000
206	A	531	ALA	0	0.016	0.013	29.811	-0.357	-0.357	0.000	0.000	0.000	0.000
207	A	532	GLN	0	0.000	-0.015	29.714	-0.494	-0.494	0.000	0.000	0.000	0.000
208	A	533	LEU	0	-0.040	-0.021	33.137	-0.301	-0.301	0.000	0.000	0.000	0.000
209	A	534	LYS	1	0.847	0.924	35.570	-8.065	-8.065	0.000	0.000	0.000	0.000
210	A	535	SER	0	0.022	0.021	35.981	-0.212	-0.212	0.000	0.000	0.000	0.000
211	A	536	GLU	-1	-0.854	-0.916	37.859	7.111	7.111	0.000	0.000	0.000	0.000
212	A	537	SER	0	0.014	0.015	38.556	-0.133	-0.133	0.000	0.000	0.000	0.000
213	A	538	GLU	-1	-0.706	-0.855	39.767	6.983	6.983	0.000	0.000	0.000	0.000
214	A	539	ASP	-1	-0.871	-0.891	40.398	7.706	7.706	0.000	0.000	0.000	0.000
215	A	540	LEU	0	0.055	0.018	33.341	0.144	0.144	0.000	0.000	0.000	0.000
216	A	541	GLN	0	0.032	0.004	36.456	0.072	0.072	0.000	0.000	0.000	0.000
217	A	542	GLN	0	0.000	0.014	37.898	-0.065	-0.065	0.000	0.000	0.000	0.000
218	A	543	VAL	0	-0.035	-0.001	33.779	0.084	0.084	0.000	0.000	0.000	0.000
219	A	544	ILE	0	0.026	0.017	31.475	0.218	0.218	0.000	0.000	0.000	0.000
220	A	545	ALA	0	0.027	0.006	33.841	0.185	0.185	0.000	0.000	0.000	0.000
221	A	546	SER	0	-0.051	-0.035	36.218	-0.069	-0.069	0.000	0.000	0.000	0.000
222	A	547	VAL	0	0.022	0.022	29.250	0.066	0.066	0.000	0.000	0.000	0.000
223	A	548	LEU	0	0.030	0.017	30.787	0.146	0.146	0.000	0.000	0.000	0.000
224	A	549	ARG	1	0.874	0.957	33.038	-8.345	-8.345	0.000	0.000	0.000	0.000
225	A	550	ASN	0	-0.025	-0.008	32.749	-0.326	-0.326	0.000	0.000	0.000	0.000
226	A	551	LEU	0	0.020	0.023	27.476	0.073	0.073	0.000	0.000	0.000	0.000
227	A	552	SER	0	0.000	-0.026	31.003	0.012	0.012	0.000	0.000	0.000	0.000
228	A	553	TRP	0	0.005	0.001	33.672	-0.227	-0.227	0.000	0.000	0.000	0.000
229	A	554	ARG	1	0.864	0.921	33.888	-8.178	-8.178	0.000	0.000	0.000	0.000
230	A	555	ALA	0	0.033	0.040	30.851	0.228	0.228	0.000	0.000	0.000	0.000
231	A	556	ASP	-1	-0.743	-0.852	26.577	11.909	11.909	0.000	0.000	0.000	0.000
232	A	557	VAL	0	0.010	0.002	27.236	-0.128	-0.128	0.000	0.000	0.000	0.000
233	A	558	ASN	0	0.024	0.000	23.870	0.090	0.090	0.000	0.000	0.000	0.000
234	A	559	SER	0	0.022	-0.005	25.993	0.110	0.110	0.000	0.000	0.000	0.000
235	A	560	LYS	1	0.854	0.933	27.549	-9.449	-9.449	0.000	0.000	0.000	0.000
236	A	561	LYS	1	0.821	0.896	24.990	-12.310	-12.310	0.000	0.000	0.000	0.000
237	A	562	THR	0	0.007	-0.006	24.589	0.115	0.115	0.000	0.000	0.000	0.000
238	A	563	LEU	0	0.015	0.001	26.906	-0.167	-0.167	0.000	0.000	0.000	0.000
239	A	564	ARG	1	0.878	0.955	30.109	-10.311	-10.311	0.000	0.000	0.000	0.000
240	A	565	GLU	-1	-0.794	-0.861	27.016	11.330	11.330	0.000	0.000	0.000	0.000
241	A	566	VAL	0	-0.040	-0.011	26.299	0.146	0.146	0.000	0.000	0.000	0.000
242	A	567	GLY	0	0.039	0.023	29.026	-0.154	-0.154	0.000	0.000	0.000	0.000
243	A	568	SER	0	-0.059	-0.054	31.781	-0.343	-0.343	0.000	0.000	0.000	0.000
244	A	569	VAL	0	-0.033	-0.016	33.604	-0.222	-0.222	0.000	0.000	0.000	0.000
245	A	570	LYS	1	0.897	0.939	36.960	-8.263	-8.263	0.000	0.000	0.000	0.000
246	A	571	ALA	0	0.021	0.018	35.174	-0.194	-0.194	0.000	0.000	0.000	0.000
247	A	572	LEU	0	-0.014	-0.017	35.889	-0.180	-0.180	0.000	0.000	0.000	0.000
248	A	573	MET	0	-0.029	-0.007	38.786	-0.214	-0.214	0.000	0.000	0.000	0.000
249	A	574	GLU	-1	-0.788	-0.891	39.656	7.689	7.689	0.000	0.000	0.000	0.000
250	A	575	CYS	0	-0.034	-0.002	39.461	-0.090	-0.090	0.000	0.000	0.000	0.000
251	A	576	ALA	0	-0.051	-0.037	41.604	-0.155	-0.155	0.000	0.000	0.000	0.000
252	A	577	LEU	0	-0.042	-0.016	44.451	-0.172	-0.172	0.000	0.000	0.000	0.000
253	A	578	GLU	-1	-0.834	-0.894	42.946	7.122	7.122	0.000	0.000	0.000	0.000
254	A	579	VAL	0	-0.065	-0.008	43.381	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	580	LYS	1	0.852	0.881	46.159	-6.856	-6.856	0.000	0.000	0.000	0.000
256	A	581	LYS	1	0.845	0.923	46.720	-6.440	-6.440	0.000	0.000	0.000	0.000
257	A	582	GLU	-1	-0.732	-0.844	47.154	6.203	6.203	0.000	0.000	0.000	0.000
258	A	583	SER	0	-0.051	-0.040	45.455	-0.024	-0.024	0.000	0.000	0.000	0.000
259	A	584	THR	0	0.054	0.026	41.650	0.094	0.094	0.000	0.000	0.000	0.000
260	A	585	LEU	0	0.039	0.036	43.008	0.151	0.151	0.000	0.000	0.000	0.000
261	A	586	LYS	1	0.821	0.900	44.729	-6.358	-6.358	0.000	0.000	0.000	0.000
262	A	587	SER	0	-0.039	-0.024	40.186	0.101	0.101	0.000	0.000	0.000	0.000
263	A	588	VAL	0	0.040	0.016	39.867	0.194	0.194	0.000	0.000	0.000	0.000
264	A	589	LEU	0	-0.003	-0.004	41.021	0.088	0.088	0.000	0.000	0.000	0.000
265	A	590	SER	0	-0.027	-0.012	41.442	0.085	0.085	0.000	0.000	0.000	0.000
266	A	591	ALA	0	0.011	-0.002	36.885	0.096	0.096	0.000	0.000	0.000	0.000
267	A	592	LEU	0	0.031	0.016	38.342	0.123	0.123	0.000	0.000	0.000	0.000
268	A	593	TRP	0	-0.037	-0.004	40.457	-0.019	-0.019	0.000	0.000	0.000	0.000
269	A	594	ASN	0	-0.024	-0.010	36.995	-0.189	-0.189	0.000	0.000	0.000	0.000
270	A	595	LEU	0	0.029	0.018	33.904	0.057	0.057	0.000	0.000	0.000	0.000
271	A	596	SER	0	-0.005	-0.006	37.644	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	597	ALA	0	-0.027	-0.021	40.140	-0.135	-0.135	0.000	0.000	0.000	0.000
273	A	598	HIS	0	-0.099	-0.040	33.414	0.151	0.151	0.000	0.000	0.000	0.000
274	A	599	CYS	0	-0.032	-0.009	36.291	0.147	0.147	0.000	0.000	0.000	0.000
275	A	600	THR	0	0.043	-0.001	38.544	-0.062	-0.062	0.000	0.000	0.000	0.000
276	A	601	GLU	-1	-0.845	-0.911	36.126	8.270	8.270	0.000	0.000	0.000	0.000
277	A	602	ASN	0	-0.001	-0.025	34.991	0.052	0.052	0.000	0.000	0.000	0.000
278	A	603	LYS	1	0.849	0.936	38.598	-7.397	-7.397	0.000	0.000	0.000	0.000
279	A	604	ALA	0	0.033	0.014	41.178	-0.174	-0.174	0.000	0.000	0.000	0.000
280	A	605	ASP	-1	-0.837	-0.930	37.232	8.382	8.382	0.000	0.000	0.000	0.000
281	A	606	ILE	0	-0.036	-0.020	40.373	-0.082	-0.082	0.000	0.000	0.000	0.000
282	A	607	CYS	0	-0.100	-0.060	42.827	-0.179	-0.179	0.000	0.000	0.000	0.000
283	A	608	ALA	0	0.003	0.015	42.476	-0.160	-0.160	0.000	0.000	0.000	0.000
284	A	609	VAL	0	-0.028	0.001	42.164	0.007	0.007	0.000	0.000	0.000	0.000
285	A	610	ASP	-1	-0.846	-0.925	44.946	6.448	6.448	0.000	0.000	0.000	0.000
286	A	611	GLY	0	0.000	-0.004	48.211	0.029	0.029	0.000	0.000	0.000	0.000
287	A	612	ALA	0	-0.004	0.003	46.208	-0.082	-0.082	0.000	0.000	0.000	0.000
288	A	613	LEU	0	0.016	-0.010	48.215	-0.047	-0.047	0.000	0.000	0.000	0.000
289	A	614	ALA	0	0.041	0.024	50.654	-0.078	-0.078	0.000	0.000	0.000	0.000
290	A	615	PHE	0	0.035	0.019	47.772	-0.079	-0.079	0.000	0.000	0.000	0.000
291	A	616	LEU	0	-0.014	-0.007	46.624	-0.036	-0.036	0.000	0.000	0.000	0.000
292	A	617	VAL	0	0.003	0.009	50.833	-0.051	-0.051	0.000	0.000	0.000	0.000
293	A	618	GLY	0	0.053	0.039	54.365	-0.091	-0.091	0.000	0.000	0.000	0.000
294	A	619	THR	0	-0.080	-0.071	49.457	-0.021	-0.021	0.000	0.000	0.000	0.000
295	A	620	LEU	0	-0.017	-0.012	52.890	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	621	THR	0	-0.044	-0.027	55.339	-0.116	-0.116	0.000	0.000	0.000	0.000
297	A	622	TYR	0	0.019	0.021	52.889	-0.062	-0.062	0.000	0.000	0.000	0.000
298	A	623	ARG	1	0.927	0.965	54.934	-5.326	-5.326	0.000	0.000	0.000	0.000
299	A	624	SER	0	-0.021	-0.024	52.042	0.056	0.056	0.000	0.000	0.000	0.000
300	A	625	GLN	0	0.022	0.005	54.321	-0.163	-0.163	0.000	0.000	0.000	0.000
301	A	626	THR	0	0.002	-0.009	51.338	-0.030	-0.030	0.000	0.000	0.000	0.000
302	A	627	ASN	0	0.041	0.004	50.176	0.013	0.013	0.000	0.000	0.000	0.000
303	A	628	THR	0	0.024	0.012	53.048	0.079	0.079	0.000	0.000	0.000	0.000
304	A	629	LEU	0	0.025	0.003	54.368	-0.095	-0.095	0.000	0.000	0.000	0.000
305	A	630	ALA	0	0.020	0.021	48.918	0.049	0.049	0.000	0.000	0.000	0.000
306	A	631	ILE	0	-0.001	0.014	49.338	0.136	0.136	0.000	0.000	0.000	0.000
307	A	632	ILE	0	0.017	0.026	50.510	0.065	0.065	0.000	0.000	0.000	0.000
308	A	633	GLU	-1	-0.887	-0.921	50.128	6.202	6.202	0.000	0.000	0.000	0.000
309	A	634	SER	0	-0.012	-0.018	45.828	0.120	0.120	0.000	0.000	0.000	0.000
310	A	635	GLY	0	0.030	0.020	47.017	0.122	0.122	0.000	0.000	0.000	0.000
311	A	636	GLY	0	0.039	0.008	48.962	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	637	GLY	0	-0.017	-0.007	47.450	-0.019	-0.019	0.000	0.000	0.000	0.000
313	A	638	ILE	0	0.000	0.003	43.901	0.079	0.079	0.000	0.000	0.000	0.000
314	A	639	LEU	0	0.031	0.023	46.269	0.038	0.038	0.000	0.000	0.000	0.000
315	A	640	ARG	1	0.882	0.958	46.637	-6.737	-6.737	0.000	0.000	0.000	0.000
316	A	641	ASN	0	-0.054	-0.018	43.654	-0.106	-0.106	0.000	0.000	0.000	0.000
317	A	642	VAL	0	0.058	0.012	44.466	0.038	0.038	0.000	0.000	0.000	0.000
318	A	643	SER	0	0.014	0.002	46.975	-0.054	-0.054	0.000	0.000	0.000	0.000
319	A	644	SER	0	-0.072	-0.039	47.629	-0.031	-0.031	0.000	0.000	0.000	0.000
320	A	645	LEU	0	0.009	0.019	44.908	-0.026	-0.026	0.000	0.000	0.000	0.000
321	A	646	ILE	0	0.058	0.026	48.746	-0.092	-0.092	0.000	0.000	0.000	0.000
322	A	647	ALA	0	-0.016	-0.002	51.591	-0.115	-0.115	0.000	0.000	0.000	0.000
323	A	648	THR	0	-0.062	-0.039	50.850	-0.113	-0.113	0.000	0.000	0.000	0.000
324	A	649	ASN	0	0.025	0.023	50.379	-0.162	-0.162	0.000	0.000	0.000	0.000
325	A	650	GLU	-1	-0.683	-0.814	53.768	5.295	5.295	0.000	0.000	0.000	0.000
326	A	651	ASP	-1	-0.841	-0.907	54.466	5.673	5.673	0.000	0.000	0.000	0.000
327	A	652	HIS	0	-0.015	-0.024	48.489	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	653	ARG	1	0.736	0.846	53.983	-5.651	-5.651	0.000	0.000	0.000	0.000
329	A	654	GLN	0	-0.044	-0.026	56.952	-0.086	-0.086	0.000	0.000	0.000	0.000
330	A	655	ILE	0	0.058	0.031	53.310	-0.053	-0.053	0.000	0.000	0.000	0.000
331	A	656	LEU	0	-0.022	-0.021	53.339	-0.025	-0.025	0.000	0.000	0.000	0.000
332	A	657	ARG	1	0.683	0.792	57.240	-5.362	-5.362	0.000	0.000	0.000	0.000
333	A	658	GLU	-1	-0.853	-0.910	59.614	5.282	5.282	0.000	0.000	0.000	0.000
334	A	659	ASN	0	-0.052	-0.028	57.298	-0.027	-0.027	0.000	0.000	0.000	0.000
335	A	660	ASN	0	-0.007	0.005	59.744	-0.020	-0.020	0.000	0.000	0.000	0.000
336	A	661	CYS	0	0.002	0.028	56.528	0.018	0.018	0.000	0.000	0.000	0.000
337	A	662	LEU	0	0.038	0.012	59.193	0.012	0.012	0.000	0.000	0.000	0.000
338	A	663	GLN	0	0.077	0.006	61.399	0.062	0.062	0.000	0.000	0.000	0.000
339	A	664	THR	0	-0.028	-0.009	58.817	-0.047	-0.047	0.000	0.000	0.000	0.000
340	A	665	LEU	0	-0.015	-0.009	55.687	0.019	0.019	0.000	0.000	0.000	0.000
341	A	666	LEU	0	0.005	-0.008	59.645	0.000	0.000	0.000	0.000	0.000	0.000
342	A	667	GLN	0	-0.002	-0.007	62.894	-0.070	-0.070	0.000	0.000	0.000	0.000
343	A	668	HIS	0	-0.025	-0.023	55.780	0.025	0.025	0.000	0.000	0.000	0.000
344	A	669	LEU	0	-0.035	-0.016	60.046	0.046	0.046	0.000	0.000	0.000	0.000
345	A	670	LYS	1	0.903	0.960	62.049	-4.792	-4.792	0.000	0.000	0.000	0.000
346	A	671	SER	0	-0.026	-0.006	58.268	-0.042	-0.042	0.000	0.000	0.000	0.000
347	A	672	HIS	0	0.035	0.010	60.955	0.031	0.031	0.000	0.000	0.000	0.000
348	A	673	SER	0	-0.060	-0.035	54.223	0.046	0.046	0.000	0.000	0.000	0.000
349	A	674	LEU	0	0.030	-0.008	54.618	-0.012	-0.012	0.000	0.000	0.000	0.000
350	A	675	THR	0	-0.003	-0.012	50.078	0.022	0.022	0.000	0.000	0.000	0.000
351	A	676	ILE	0	-0.016	0.006	52.860	0.025	0.025	0.000	0.000	0.000	0.000
352	A	677	VAL	0	0.048	0.036	55.235	0.002	0.002	0.000	0.000	0.000	0.000
353	A	678	SER	0	0.012	-0.001	52.385	-0.021	-0.021	0.000	0.000	0.000	0.000
354	A	679	ASN	0	-0.022	-0.016	50.052	0.103	0.103	0.000	0.000	0.000	0.000
355	A	680	ALA	0	0.035	0.038	53.039	0.024	0.024	0.000	0.000	0.000	0.000
356	A	681	CYS	0	-0.070	-0.031	56.477	0.000	0.000	0.000	0.000	0.000	0.000
357	A	682	GLY	0	0.012	0.004	53.190	-0.012	-0.012	0.000	0.000	0.000	0.000
358	A	683	THR	0	-0.002	-0.017	53.305	0.077	0.077	0.000	0.000	0.000	0.000
359	A	684	LEU	0	0.017	0.005	54.406	-0.031	-0.031	0.000	0.000	0.000	0.000
360	A	685	TRP	0	-0.043	0.005	54.100	-0.056	-0.056	0.000	0.000	0.000	0.000
361	A	686	ASN	0	-0.033	-0.026	50.853	-0.033	-0.033	0.000	0.000	0.000	0.000
362	A	687	LEU	0	0.031	0.016	54.740	-0.027	-0.027	0.000	0.000	0.000	0.000
363	A	688	SER	0	-0.009	-0.013	57.207	-0.077	-0.077	0.000	0.000	0.000	0.000
364	A	689	ALA	0	-0.008	0.002	57.128	-0.094	-0.094	0.000	0.000	0.000	0.000
365	A	690	ARG	1	0.915	0.939	57.623	-5.287	-5.287	0.000	0.000	0.000	0.000
366	A	691	ASN	0	0.053	0.027	59.305	-0.060	-0.060	0.000	0.000	0.000	0.000
367	A	692	PRO	0	0.063	0.032	61.601	-0.021	-0.021	0.000	0.000	0.000	0.000
368	A	693	LYS	1	0.902	0.938	62.983	-5.177	-5.177	0.000	0.000	0.000	0.000
369	A	694	ASP	-1	-0.731	-0.833	60.578	5.290	5.290	0.000	0.000	0.000	0.000
370	A	695	GLN	0	-0.102	-0.061	63.576	0.002	0.002	0.000	0.000	0.000	0.000
371	A	696	GLU	-1	-0.881	-0.945	65.601	4.525	4.525	0.000	0.000	0.000	0.000
372	A	697	ALA	0	0.029	0.022	65.576	-0.047	-0.047	0.000	0.000	0.000	0.000
373	A	698	LEU	0	-0.015	-0.030	62.102	-0.020	-0.020	0.000	0.000	0.000	0.000
374	A	699	TRP	0	-0.066	-0.049	66.696	-0.068	-0.068	0.000	0.000	0.000	0.000
375	A	700	ASP	-1	-0.882	-0.924	70.243	4.418	4.418	0.000	0.000	0.000	0.000
376	A	701	MET	0	-0.128	-0.046	64.262	-0.011	-0.011	0.000	0.000	0.000	0.000
377	A	702	GLY	0	0.008	0.013	69.835	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	703	ALA	0	-0.016	-0.016	65.672	0.007	0.007	0.000	0.000	0.000	0.000
379	A	704	VAL	0	0.017	0.000	67.392	0.044	0.044	0.000	0.000	0.000	0.000
380	A	705	SER	0	-0.009	-0.011	69.087	0.012	0.012	0.000	0.000	0.000	0.000
381	A	706	MET	0	-0.011	-0.005	65.694	-0.028	-0.028	0.000	0.000	0.000	0.000
382	A	707	LEU	0	0.005	0.014	62.460	0.063	0.063	0.000	0.000	0.000	0.000
383	A	708	LYS	1	0.969	0.982	65.558	-4.405	-4.405	0.000	0.000	0.000	0.000
384	A	709	ASN	0	-0.066	-0.028	67.552	-0.072	-0.072	0.000	0.000	0.000	0.000
385	A	710	LEU	0	0.011	0.002	61.670	0.031	0.031	0.000	0.000	0.000	0.000
386	A	711	ILE	0	-0.014	-0.001	63.245	0.075	0.075	0.000	0.000	0.000	0.000
387	A	712	HIS	0	0.023	0.014	64.232	0.072	0.072	0.000	0.000	0.000	0.000
388	A	713	SER	0	-0.026	-0.005	60.582	-0.007	-0.007	0.000	0.000	0.000	0.000
389	A	714	LYS	1	0.945	0.958	60.043	-5.319	-5.319	0.000	0.000	0.000	0.000
390	A	715	HIS	0	0.032	0.027	55.769	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	716	LYS	1	1.035	1.001	56.306	-5.625	-5.625	0.000	0.000	0.000	0.000
392	A	717	MET	0	0.038	0.021	51.243	-0.037	-0.037	0.000	0.000	0.000	0.000
393	A	718	ILE	0	0.039	0.016	55.286	-0.014	-0.014	0.000	0.000	0.000	0.000
394	A	719	ALA	0	-0.007	0.032	57.953	-0.061	-0.061	0.000	0.000	0.000	0.000
395	A	720	MET	0	-0.032	-0.013	55.011	-0.022	-0.022	0.000	0.000	0.000	0.000
396	A	721	GLY	0	0.043	0.016	57.095	-0.025	-0.025	0.000	0.000	0.000	0.000
397	A	722	SER	0	-0.015	-0.031	57.726	-0.074	-0.074	0.000	0.000	0.000	0.000
398	A	723	ALA	0	0.020	-0.001	61.314	-0.080	-0.080	0.000	0.000	0.000	0.000
399	A	724	ALA	0	-0.073	-0.033	58.539	-0.064	-0.064	0.000	0.000	0.000	0.000
400	A	725	ALA	0	0.057	0.027	60.109	-0.040	-0.040	0.000	0.000	0.000	0.000
401	A	726	LEU	0	-0.016	-0.009	61.554	-0.076	-0.076	0.000	0.000	0.000	0.000
402	A	727	ARG	1	0.919	0.960	59.707	-5.410	-5.410	0.000	0.000	0.000	0.000
403	A	728	ASN	0	-0.037	-0.024	59.127	-0.055	-0.055	0.000	0.000	0.000	0.000
404	A	729	LEU	0	0.012	0.021	63.639	-0.036	-0.036	0.000	0.000	0.000	0.000
405	A	730	MET	0	-0.049	-0.015	66.716	-0.114	-0.114	0.000	0.000	0.000	0.000
406	A	731	ALA	0	-0.020	0.005	66.786	-0.072	-0.072	0.000	0.000	0.000	0.000
407	A	732	ASN	0	-0.035	-0.016	67.064	0.028	0.028	0.000	0.000	0.000	0.000
408	A	733	ARG	1	0.921	0.945	69.862	-4.382	-4.382	0.000	0.000	0.000	0.000
409	A	734	PRO	0	0.060	0.043	72.540	-0.060	-0.060	0.000	0.000	0.000	0.000
410	A	735	ALA	0	0.037	0.031	75.703	-0.076	-0.076	0.000	0.000	0.000	0.000
411	A	736	LYS	1	0.963	0.989	76.905	-3.889	-3.889	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:326:ASP)